7-chloro-2-ethyl-6-(6-methoxy-1H-benzimidazol-2-yl)-4H-pyrazolo[4,3-b]pyridin-5-one;2-ethyl-6-(6-methoxy-1H-benzimidazol-2-yl)-7-[[(1S)-1-pyrimidin-2-ylethyl]amino]-4H-pyrazolo[4,3-b]pyridin-5-one;(1S)-1-pyrimidin-2-ylethanamine;sulfane;hydrochloride

C44H50Cl2N16O4S2 — CID 165058443

IUPAC7-chloro-2-ethyl-6-(6-methoxy-1H-benzimidazol-2-yl)-4H-pyrazolo[4,3-b]pyridin-5-one;2-ethyl-6-(6-methoxy-1H-benzimidazol-2-yl)-7-[[(1S)-1-pyrimidin-2-ylethyl]amino]-4H-pyrazolo[4,3-b]pyridin-5-one;(1S)-1-pyrimidin-2-ylethanamine;sulfane;hydrochloride
SMILESCCn1cc2[nH]c(=O)c(-c3nc4ccc(OC)cc4[nH]3)c(Cl)c2n1.CCn1cc2[nH]c(=O)c(-c3nc4ccc(OC)cc4[nH]3)c(N[C@@H](C)c3ncccn3)c2n1.C[C@H](N)c1ncccn1.Cl.S.S
InChIInChI=1S/C22H22N8O2.C16H14ClN5O2.C6H9N3.ClH.2H2S/c1-4-30-11-16-18(29-30)19(25-12(2)20-23-8-5-9-24-20)17(22(31)28-16)21-26-14-7-6-13(32-3)10-15(14)27-21;1-3-22-7-11-14(21-22)13(17)12(16(23)20-11)15-18-9-5-4-8(24-2)6-10(9)19-15;1-5(7)6-8-3-2-4-9-6;;;/h5-12,25H,4H2,1-3H3,(H,26,27)(H,28,31);4-7H,3H2,1-2H3,(H,18,19)(H,20,23);2-5H,7H2,1H3;1H;2*1H2/t12-;;5-;;;/m0.0.../s1
InChIKeyLTBRISZLEMQKJJ-AEZHAZONSA-N
MW1002.03 g/mol
LogP7.35
Rot. Bonds10

About 7-chloro-2-ethyl-6-(6-methoxy-1H-benzimidazol-2-yl)-4H-pyrazolo[4,3-b]pyridin-5-one;2-ethyl-6-(6-methoxy-1H-benzimidazol-2-yl)-7-[[(1S)-1-pyrimidin-2-ylethyl]amino]-4H-pyrazolo[4,3-b]pyridin-5-one;(1S)-1-pyrimidin-2-ylethanamine;sulfane;hydrochloride

7-chloro-2-ethyl-6-(6-methoxy-1H-benzimidazol-2-yl)-4H-pyrazolo[4,3-b]pyridin-5-one;2-ethyl-6-(6-methoxy-1H-benzimidazol-2-yl)-7-[[(1S)-1-pyrimidin-2-ylethyl]amino]-4H-pyrazolo[4,3-b]pyridin-5-one;(1S)-1-pyrimidin-2-ylethanamine;sulfane;hydrochloride (PubChem CID 165058443) has the molecular formula C44H50Cl2N16O4S2 and a molecular weight of 1002.03 g/mol. Its IUPAC name is 7-chloro-2-ethyl-6-(6-methoxy-1H-benzimidazol-2-yl)-4H-pyrazolo[4,3-b]pyridin-5-one;2-ethyl-6-(6-methoxy-1H-benzimidazol-2-yl)-7-[[(1S)-1-pyrimidin-2-ylethyl]amino]-4H-pyrazolo[4,3-b]pyridin-5-one;(1S)-1-pyrimidin-2-ylethanamine;sulfane;hydrochloride.

Molecular Properties

Compound Name7-chloro-2-ethyl-6-(6-methoxy-1H-benzimidazol-2-yl)-4H-pyrazolo[4,3-b]pyridin-5-one;2-ethyl-6-(6-methoxy-1H-benzimidazol-2-yl)-7-[[(1S)-1-pyrimidin-2-ylethyl]amino]-4H-pyrazolo[4,3-b]pyridin-5-one;(1S)-1-pyrimidin-2-ylethanamine;sulfane;hydrochloride
PubChem CID165058443
Molecular FormulaC44H50Cl2N16O4S2
Molecular Weight1002.03 g/mol
Exact Mass1000.30
IUPAC Name7-chloro-2-ethyl-6-(6-methoxy-1H-benzimidazol-2-yl)-4H-pyrazolo[4,3-b]pyridin-5-one;2-ethyl-6-(6-methoxy-1H-benzimidazol-2-yl)-7-[[(1S)-1-pyrimidin-2-ylethyl]amino]-4H-pyrazolo[4,3-b]pyridin-5-one;(1S)-1-pyrimidin-2-ylethanamine;sulfane;hydrochloride
SMILESCCn1cc2[nH]c(=O)c(-c3nc4ccc(OC)cc4[nH]3)c(Cl)c2n1.CCn1cc2[nH]c(=O)c(-c3nc4ccc(OC)cc4[nH]3)c(N[C@@H](C)c3ncccn3)c2n1.C[C@H](N)c1ncccn1.Cl.S.S
InChIInChI=1S/C22H22N8O2.C16H14ClN5O2.C6H9N3.ClH.2H2S/c1-4-30-11-16-18(29-30)19(25-12(2)20-23-8-5-9-24-20)17(22(31)28-16)21-26-14-7-6-13(32-3)10-15(14)27-21;1-3-22-7-11-14(21-22)13(17)12(16(23)20-11)15-18-9-5-4-8(24-2)6-10(9)19-15;1-5(7)6-8-3-2-4-9-6;;;/h5-12,25H,4H2,1-3H3,(H,26,27)(H,28,31);4-7H,3H2,1-2H3,(H,18,19)(H,20,23);2-5H,7H2,1H3;1H;2*1H2/t12-;;5-;;;/m0.0.../s1
InChIKeyLTBRISZLEMQKJJ-AEZHAZONSA-N
XLogP7.35
TPSA266.79 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms68
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001002.03
LogP ≤ 57.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Analyze 7-chloro-2-ethyl-6-(6-methoxy-1H-benzimidazol-2-yl)-4H-pyrazolo[4,3-b]pyridin-5-one;2-ethyl-6-(6-methoxy-1H-benzimidazol-2-yl)-7-[[(1S)-1-pyrimidin-2-ylethyl]amino]-4H-pyrazolo[4,3-b]pyridin-5-one;(1S)-1-pyrimidin-2-ylethanamine;sulfane;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-ethyl-6-(6-methoxy-1H-benzimidazol-2-yl)-4H-pyrazolo[4,3-b]pyridin-5-one;2-ethyl-6-(6-methoxy-1H-benzimidazol-2-yl)-7-[[(1S)-1-pyrimidin-2-ylethyl]amino]-4H-pyrazolo[4,3-b]pyridin-5-one;(1S)-1-pyrimidin-2-ylethanamine;sulfane;hydrochloride?
The IUPAC name of 7-chloro-2-ethyl-6-(6-methoxy-1H-benzimidazol-2-yl)-4H-pyrazolo[4,3-b]pyridin-5-one;2-ethyl-6-(6-methoxy-1H-benzimidazol-2-yl)-7-[[(1S)-1-pyrimidin-2-ylethyl]amino]-4H-pyrazolo[4,3-b]pyridin-5-one;(1S)-1-pyrimidin-2-ylethanamine;sulfane;hydrochloride (CID 165058443) is 7-chloro-2-ethyl-6-(6-methoxy-1H-benzimidazol-2-yl)-4H-pyrazolo[4,3-b]pyridin-5-one;2-ethyl-6-(6-methoxy-1H-benzimidazol-2-yl)-7-[[(1S)-1-pyrimidin-2-ylethyl]amino]-4H-pyrazolo[4,3-b]pyridin-5-one;(1S)-1-pyrimidin-2-ylethanamine;sulfane;hydrochloride.
What is the SMILES notation for 7-chloro-2-ethyl-6-(6-methoxy-1H-benzimidazol-2-yl)-4H-pyrazolo[4,3-b]pyridin-5-one;2-ethyl-6-(6-methoxy-1H-benzimidazol-2-yl)-7-[[(1S)-1-pyrimidin-2-ylethyl]amino]-4H-pyrazolo[4,3-b]pyridin-5-one;(1S)-1-pyrimidin-2-ylethanamine;sulfane;hydrochloride?
The canonical SMILES for 7-chloro-2-ethyl-6-(6-methoxy-1H-benzimidazol-2-yl)-4H-pyrazolo[4,3-b]pyridin-5-one;2-ethyl-6-(6-methoxy-1H-benzimidazol-2-yl)-7-[[(1S)-1-pyrimidin-2-ylethyl]amino]-4H-pyrazolo[4,3-b]pyridin-5-one;(1S)-1-pyrimidin-2-ylethanamine;sulfane;hydrochloride is CCn1cc2[nH]c(=O)c(-c3nc4ccc(OC)cc4[nH]3)c(Cl)c2n1.CCn1cc2[nH]c(=O)c(-c3nc4ccc(OC)cc4[nH]3)c(N[C@@H](C)c3ncccn3)c2n1.C[C@H](N)c1ncccn1.Cl.S.S.
What is the InChIKey of 7-chloro-2-ethyl-6-(6-methoxy-1H-benzimidazol-2-yl)-4H-pyrazolo[4,3-b]pyridin-5-one;2-ethyl-6-(6-methoxy-1H-benzimidazol-2-yl)-7-[[(1S)-1-pyrimidin-2-ylethyl]amino]-4H-pyrazolo[4,3-b]pyridin-5-one;(1S)-1-pyrimidin-2-ylethanamine;sulfane;hydrochloride?
The InChIKey is LTBRISZLEMQKJJ-AEZHAZONSA-N. The full InChI is InChI=1S/C22H22N8O2.C16H14ClN5O2.C6H9N3.ClH.2H2S/c1-4-30-11-16-18(29-30)19(25-12(2)20-23-8-5-9-24-20)17(22(31)28-16)21-26-14-7-6-13(32-3)10-15(14)27-21;1-3-22-7-11-14(21-22)13(17)12(16(23)20-11)15-18-9-5-4-8(24-2)6-10(9)19-15;1-5(7)6-8-3-2-4-9-6;;;/h5-12,25H,4H2,1-3H3,(H,26,27)(H,28,31);4-7H,3H2,1-2H3,(H,18,19)(H,20,23);2-5H,7H2,1H3;1H;2*1H2/t12-;;5-;;;/m0.0.../s1.
What are the key properties of 7-chloro-2-ethyl-6-(6-methoxy-1H-benzimidazol-2-yl)-4H-pyrazolo[4,3-b]pyridin-5-one;2-ethyl-6-(6-methoxy-1H-benzimidazol-2-yl)-7-[[(1S)-1-pyrimidin-2-ylethyl]amino]-4H-pyrazolo[4,3-b]pyridin-5-one;(1S)-1-pyrimidin-2-ylethanamine;sulfane;hydrochloride?
7-chloro-2-ethyl-6-(6-methoxy-1H-benzimidazol-2-yl)-4H-pyrazolo[4,3-b]pyridin-5-one;2-ethyl-6-(6-methoxy-1H-benzimidazol-2-yl)-7-[[(1S)-1-pyrimidin-2-ylethyl]amino]-4H-pyrazolo[4,3-b]pyridin-5-one;(1S)-1-pyrimidin-2-ylethanamine;sulfane;hydrochloride has a molecular weight of 1002.03 g/mol, XLogP of 7.35, 10 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-ethyl-6-(6-methoxy-1H-benzimidazol-2-yl)-4H-pyrazolo[4,3-b]pyridin-5-one;2-ethyl-6-(6-methoxy-1H-benzimidazol-2-yl)-7-[[(1S)-1-pyrimidin-2-ylethyl]amino]-4H-pyrazolo[4,3-b]pyridin-5-one;(1S)-1-pyrimidin-2-ylethanamine;sulfane;hydrochloride is sourced from PubChem (CID 165058443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).